5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid

C10H11ClO4S — CID 86113142

IUPAC5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid
SMILESCC1(C)Cc2cc(Cl)cc(S(=O)(=O)O)c2O1
InChIInChI=1S/C10H11ClO4S/c1-10(2)5-6-3-7(11)4-8(9(6)15-10)16(12,13)14/h3-4H,5H2,1-2H3,(H,12,13,14)
InChIKeyOCRLBRLCZYDVER-UHFFFAOYSA-N
MW262.71 g/mol
LogP2.30
Rot. Bonds1

About 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid

5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid (PubChem CID 86113142) has the molecular formula C10H11ClO4S and a molecular weight of 262.71 g/mol. Its IUPAC name is 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid.

Molecular Properties

Compound Name5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid
PubChem CID86113142
Molecular FormulaC10H11ClO4S
Molecular Weight262.71 g/mol
Exact Mass262.01
IUPAC Name5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid
SMILESCC1(C)Cc2cc(Cl)cc(S(=O)(=O)O)c2O1
InChIInChI=1S/C10H11ClO4S/c1-10(2)5-6-3-7(11)4-8(9(6)15-10)16(12,13)14/h3-4H,5H2,1-2H3,(H,12,13,14)
InChIKeyOCRLBRLCZYDVER-UHFFFAOYSA-N
XLogP2.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.71
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid?
The IUPAC name of 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid (CID 86113142) is 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid.
What is the SMILES notation for 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid?
The canonical SMILES for 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid is CC1(C)Cc2cc(Cl)cc(S(=O)(=O)O)c2O1.
What is the InChIKey of 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid?
The InChIKey is OCRLBRLCZYDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO4S/c1-10(2)5-6-3-7(11)4-8(9(6)15-10)16(12,13)14/h3-4H,5H2,1-2H3,(H,12,13,14).
What are the key properties of 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid?
5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid has a molecular weight of 262.71 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid is sourced from PubChem (CID 86113142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).